1-(2-chloro-8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine

C17H18ClFN2S2 — CID 3067308

IUPAC1-(2-chloro-8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine
SMILESCN1CCN(C2Cc3ccc(F)cc3Sc3sc(Cl)cc32)CC1
InChIInChI=1S/C17H18ClFN2S2/c1-20-4-6-21(7-5-20)14-8-11-2-3-12(19)9-15(11)22-17-13(14)10-16(18)23-17/h2-3,9-10,14H,4-8H2,1H3
InChIKeyRBUORKAVRXKWPA-UHFFFAOYSA-N
MW368.93 g/mol
LogP4.54
Rot. Bonds1

About 1-(2-chloro-8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine

1-(2-chloro-8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine (PubChem CID 3067308) has the molecular formula C17H18ClFN2S2 and a molecular weight of 368.93 g/mol. Its IUPAC name is 1-(2-chloro-8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(2-chloro-8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine
PubChem CID3067308
Molecular FormulaC17H18ClFN2S2
Molecular Weight368.93 g/mol
Exact Mass368.06
IUPAC Name1-(2-chloro-8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine
SMILESCN1CCN(C2Cc3ccc(F)cc3Sc3sc(Cl)cc32)CC1
InChIInChI=1S/C17H18ClFN2S2/c1-20-4-6-21(7-5-20)14-8-11-2-3-12(19)9-15(11)22-17-13(14)10-16(18)23-17/h2-3,9-10,14H,4-8H2,1H3
InChIKeyRBUORKAVRXKWPA-UHFFFAOYSA-N
XLogP4.54
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.93
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine?
The IUPAC name of 1-(2-chloro-8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine (CID 3067308) is 1-(2-chloro-8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine.
What is the SMILES notation for 1-(2-chloro-8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine?
The canonical SMILES for 1-(2-chloro-8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine is CN1CCN(C2Cc3ccc(F)cc3Sc3sc(Cl)cc32)CC1.
What is the InChIKey of 1-(2-chloro-8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine?
The InChIKey is RBUORKAVRXKWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2S2/c1-20-4-6-21(7-5-20)14-8-11-2-3-12(19)9-15(11)22-17-13(14)10-16(18)23-17/h2-3,9-10,14H,4-8H2,1H3.
What are the key properties of 1-(2-chloro-8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine?
1-(2-chloro-8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine has a molecular weight of 368.93 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-8-fluoro-4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine is sourced from PubChem (CID 3067308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).